Ti60Zr10Ta15Si15 bulkmetallic glass (BMG) has been proven to have
potential for use in orthopedicbone fixation devices, and further
studies on its structural properties and deformation mechanism under
uniaxial tension have been conducted using molecular dynamics (MD)
simulations. The Honeycutt-Andersen (HA) index analysis, Voronoi
tessellation method and Warren-Cowley short-range order parameter are
employed to investigate its structural properties. The results show a
high content of icosahedral-like structures, which suggests an amorphous
state and a trend for silicon to pair with a metal atom. In its tensile
test, the Ti60Zr10Ta15Si15 bulk metallic glass showed good ductility and
an estimated Young's modulus of about 93 GPa, which is close to the
experimental value. Local strain distribution was used to analyze the
deformation mechanism, and the results show that shear bands develop
homogeneously, which enhances the plasticity. The Voronoi tessellation
analysis and HA index were used to further investigate the
plastic/elastic deformation mechanism. The results of the HA analysis
show that icosahedral local structures (1551, 1541, 1431) transfer to
less dense structures (1422 and 1311), which shows an increase of open
volume which can be attributed to the formation of the shear bands. In
addition, the Voronoi tessellation analysis also shows a notable change
from perfect icosahedra to distorted icosahedra. Further investigation
shows the variations of the Voronoi index are mostly the Ti and Si-
centered clusters. This suggests that the structures around Ti and Si
atoms undergo a severe evolution during the tension process.